Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces
Abstract In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all t...
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2021-06-01
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Online Access: | https://doi.org/10.1038/s41598-021-91159-6 |
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doaj-61791e571330486f82dc5d48ee9c61d82021-06-13T11:37:13ZengNature Publishing GroupScientific Reports2045-23222021-06-0111111110.1038/s41598-021-91159-6Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfacesRazieh Razavi0Savaş Kaya1Mahboobeh Zahedifar2Sayed Ali Ahmadi3Department of Chemistry, Faculty of Science, University of JiroftDepartment of Pharmacy, Health Services Vocational School, Sivas Cumhuriyet UniversityDepartment of Chemistry, Faculty of Science, University of JiroftDepartment of Chemistry, Kerman Branch, Islamic Azad UniversityAbstract In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance.https://doi.org/10.1038/s41598-021-91159-6 |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Razieh Razavi Savaş Kaya Mahboobeh Zahedifar Sayed Ali Ahmadi |
spellingShingle |
Razieh Razavi Savaş Kaya Mahboobeh Zahedifar Sayed Ali Ahmadi Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces Scientific Reports |
author_facet |
Razieh Razavi Savaş Kaya Mahboobeh Zahedifar Sayed Ali Ahmadi |
author_sort |
Razieh Razavi |
title |
Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces |
title_short |
Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces |
title_full |
Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces |
title_fullStr |
Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces |
title_full_unstemmed |
Simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces |
title_sort |
simulation and surface topology of activity of pyrazoloquinoline derivatives as corrosion inhibitor on the copper surfaces |
publisher |
Nature Publishing Group |
series |
Scientific Reports |
issn |
2045-2322 |
publishDate |
2021-06-01 |
description |
Abstract In the present study, corrosion inhibition performances of some pyrazolo [3,4-b] quinoline-3,5-dione derivatives against the corrosion of copper metal were investigated using B3LYP/6-311++g(d,p) calculation level in aqueous media. Additionally, interaction energies were calculated for all the pyrazoloquinoline derivatives compounds. In the calculations it is observed that studied molecules adsorb on metal surface with the help of electron donor heteroatoms in their molecular structures. Chemical thermodynamic parameters regarding the interaction between inhibitor molecule and copper surface were estimated and discussed. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Calculated quantum chemical parameters showed that the pyrazoloquinoline derivatives including the OH and NO2 exhibit high inhibition performance. |
url |
https://doi.org/10.1038/s41598-021-91159-6 |
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